ATP	Adenosine triphosphate
CDK5	Cyclin-dependent kinase 5
CHD	Coronary heart disease
CMNPD	Comprehensive marine natural product database
FDA	Food and Drug Administration
HTVS	High-throughput virtual screening
MD	Molecular dynamics
MM/GBSA	Molecular mechanics/generalized born surface area
NPT	Isothermal–isobaric
OPLS	Optimized potentials for liquid simulations
RMSD	Root means square deviation
RMSF	Root mean square fluctuation
TIP3P	Transferable interaction potential
PDB	Protein data bank
SP	Standard precision
XP	Extra precision